[4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate

C49H40Cl2N2O8 — CID 122184082

IUPAC[4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3Nc3cccc(Cl)c3C)c(OC)c2)ccc1OC(=O)c1ccccc1Nc1cccc(Cl)c1C
InChIInChI=1S/C49H40Cl2N2O8/c1-30-38(50)13-9-17-40(30)52-42-15-7-5-11-36(42)48(56)60-44-25-21-32(27-46(44)58-3)19-23-34(54)29-35(55)24-20-33-22-26-45(47(28-33)59-4)61-49(57)37-12-6-8-16-43(37)53-41-18-10-14-39(51)31(41)2/h5-28,52-53H,29H2,1-4H3/b23-19+,24-20+
InChIKeyQDBBVMMQTAKXMJ-BLVCXSLXSA-N
MW855.77 g/mol
LogP11.81
Rot. Bonds16

About [4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate

[4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate (PubChem CID 122184082) has the molecular formula C49H40Cl2N2O8 and a molecular weight of 855.77 g/mol. Its IUPAC name is [4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate.

Molecular Properties

Compound Name[4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate
PubChem CID122184082
Molecular FormulaC49H40Cl2N2O8
Molecular Weight855.77 g/mol
Exact Mass854.22
IUPAC Name[4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate
SMILESCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3Nc3cccc(Cl)c3C)c(OC)c2)ccc1OC(=O)c1ccccc1Nc1cccc(Cl)c1C
InChIInChI=1S/C49H40Cl2N2O8/c1-30-38(50)13-9-17-40(30)52-42-15-7-5-11-36(42)48(56)60-44-25-21-32(27-46(44)58-3)19-23-34(54)29-35(55)24-20-33-22-26-45(47(28-33)59-4)61-49(57)37-12-6-8-16-43(37)53-41-18-10-14-39(51)31(41)2/h5-28,52-53H,29H2,1-4H3/b23-19+,24-20+
InChIKeyQDBBVMMQTAKXMJ-BLVCXSLXSA-N
XLogP11.81
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.77
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 122184062
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 24789062
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689888
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate
CID 140564358
[2-methoxy-4-[(naphthalene-1-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3779097
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate?
The IUPAC name of [4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate (CID 122184082) is [4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate.
What is the SMILES notation for [4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate?
The canonical SMILES for [4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate is COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3Nc3cccc(Cl)c3C)c(OC)c2)ccc1OC(=O)c1ccccc1Nc1cccc(Cl)c1C.
What is the InChIKey of [4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate?
The InChIKey is QDBBVMMQTAKXMJ-BLVCXSLXSA-N. The full InChI is InChI=1S/C49H40Cl2N2O8/c1-30-38(50)13-9-17-40(30)52-42-15-7-5-11-36(42)48(56)60-44-25-21-32(27-46(44)58-3)19-23-34(54)29-35(55)24-20-33-22-26-45(47(28-33)59-4)61-49(57)37-12-6-8-16-43(37)53-41-18-10-14-39(51)31(41)2/h5-28,52-53H,29H2,1-4H3/b23-19+,24-20+.
What are the key properties of [4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate?
[4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate has a molecular weight of 855.77 g/mol, XLogP of 11.81, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,6E)-7-[4-[2-(3-chloro-2-methylanilino)benzoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 2-(3-chloro-2-methylanilino)benzoate is sourced from PubChem (CID 122184082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).